4-ethyl-3-(1-ethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 543598
• 分子式: C9H13N5O
• 平均质量: 207.23242
• 单一同位素质量: 207.11201006
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)CC
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C9H13N5O/c1-3-13-6-7(5-10-13)8-11-12-9(15)14(8)4-2/h5-6H,3-4H2,1-2H3,(H,12,15)
• InChIKey: RPKVQEAPYAJSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-ethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-ethylpyrazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-ethyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.114574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6594348
• LogD (pH = 7.4): 0.6586936
• Log P: 0.65946805
• 摩尔折射率: 67.1334 cm^3
• 极化性: 20.49259 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.61
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3